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Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Alessandro Canevaro, Julian Schmidt, Sajad Marvi, Hang Yu, Georg Martius, Julian Jordan

In the domain of machine learning, the assumption that training and test data share the same distribution is often violated in real-world scenarios, requiring effective out-of-distribution (OOD) detection. This paper presents a novel OOD detection method that leverages the unique local neuroplasticity property of Kolmogorov-Arnold Networks (KANs). Unlike traditional multilayer perceptrons, KANs exhibit local plasticity, allowing them to preserve learned information while adapting to new tasks. Our method compares the activation patterns of a trained KAN against its untrained counterpart to detect OOD samples. We validate our approach on benchmarks from image and medical domains, demonstrating superior performance and robustness compared to state-of-the-art techniques. These results underscore the potential of KANs in enhancing the reliability of machine learning systems in diverse environments.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Xinyue Wang, Biwei Huang

Generalization in reinforcement learning (RL) remains a significant challenge, especially when agents encounter novel environments with unseen dynamics. Drawing inspiration from human compositional reasoning—where known components are reconfigured to handle new situations—we introduce World Modeling with Compositional Causal Components (WM3C). This novel framework enhances RL generalization by learning and leveraging compositional causal components. Unlike previous approaches focusing on invariant representation learning or meta-learning, WM3C identifies and utilizes causal dynamics among composable elements, facilitating robust adaptation to new tasks. Our approach integrates language as a compositional modality to decompose the latent space into meaningful components and provides theoretical guarantees for their unique identification under mild assumptions. Our practical implementation uses a masked autoencoder with mutual information constraints and adaptive sparsity regularization to capture high-level semantic information and effectively disentangle transition dynamics. Experiments on numerical simulations and real-world robotic manipulation tasks demonstrate that WM3C significantly outperforms existing methods in identifying latent processes, improving policy learning, and generalizing to unseen tasks.

Miscellaneous Aspects of Machine Learning · Representation Learning

Dexuan Ding, Lei Wang, Liyun Zhu, Tom Gedeon, Piotr Koniusz

In computer vision tasks, features often come from diverse representations, domains (e.g., indoor and outdoor), and modalities (e.g., text, images, and videos). Effectively fusing these features is essential for robust performance, especially with the availability of powerful pre-trained models like vision-language models. However, common fusion methods, such as concatenation, element-wise operations, and non-linear techniques, often fail to capture structural relationships, deep feature interactions, and suffer from inefficiency or misalignment of features across domains or modalities. In this paper, we shift from high-dimensional feature space to a lower-dimensional, interpretable graph space by constructing relationship graphs that encode feature relationships at different levels, e.g., clip, frame, patch, token, etc. To capture deeper interactions, we expand graphs through iterative graph relationship updates and introduce a learnable graph fusion operator to integrate these expanded relationships for more effective fusion. Our approach is relationship-centric, operates in a homogeneous space, and is mathematically principled, resembling element-wise relationship score aggregation via multilinear polynomials. We demonstrate the effectiveness of our graph-based fusion method on video anomaly detection, showing strong performance across multi-representational, multi-modal, and multi-domain feature fusion tasks.

Miscellaneous Aspects of Machine Learning · Supervised Learning

Gathika Ratnayaka, James Nichols, Qing Wang

Partial graph matching extends traditional graph matching by allowing some nodes to remain unmatched, enabling applications in more complex scenarios. However, this flexibility introduces additional complexity, as both the subset of nodes to match and the optimal mapping must be determined. While recent studies have explored deep learning techniques for partial graph matching, a significant limitation remains: the absence of an optimization objective that fully captures the problem’s intrinsic nature while enabling efficient solutions. In this paper, we propose a novel optimization framework for partial graph matching, inspired by optimal partial transport. Our approach formulates an objective that enables partial assignments while incorporating matching biases, using weighted total variation as the divergence function to guarantee optimal partial assignments. Our method can achieve efficient, exact solutions within cubic worst case time complexity. Our contributions are threefold: (i) we introduce a novel optimization objective that balances matched and unmatched nodes; (ii) we establish a connection between partial graph matching and linear sum assignment problem, enabling efficient solutions; (iii) we propose a deep graph matching architecture with a novel partial matching loss, providing an end-to-end solution. The empirical evaluations on standard graph matching benchmarks demonstrate the efficacy of the proposed approach.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Zihan Yu, Jingtao Ding, Yong Li, Depeng Jin

Symbolic regression, a task discovering the formula best fitting the given data, is typically based on the heuristical search. These methods usually update candidate formulas to obtain new ones with lower prediction errors iteratively. However, since formulas with similar function shapes may have completely different symbolic forms, the prediction error does not decrease monotonously as the search approaches the target formula, causing the low recovery rate of existing methods. To solve this problem, we propose a novel search objective based on the minimum description length, which reflects the distance from the target and decreases monotonically as the search approaches the correct form of the target formula. To estimate the minimum description length of any input data, we design a neural network, MDLformer, which enables robust and scalable estimation through large-scale training. With the MDLformer's output as the search objective, we implement a symbolic regression method, SR4MDL, that can effectively recover the correct mathematical form of the formula. Extensive experiments illustrate its excellent performance in recovering formulas from data. Our method successfully recovers around 50 formulas across two benchmark datasets comprising 133 problems, outperforming state-of-the-art methods by 43.92%. Experiments on 122 unseen black-box problems further demonstrate its generalization performance. We release our code at https://github.com/tsinghua-fib-lab/SR4MDL .

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Namgyu Kang, Jaemin Oh, Youngjoon Hong, Eunbyung Park

The numerical approximation of partial differential equations (PDEs) using neural networks has seen significant advancements through Physics-Informed Neural Networks (PINNs). Despite their straightforward optimization framework and flexibility in implementing various PDEs, PINNs often suffer from limited accuracy due to the spectral bias of Multi-Layer Perceptrons (MLPs), which struggle to effectively learn high-frequency and nonlinear components. Recently, parametric mesh representations in combination with neural networks have been investigated as a promising approach to eliminate the inductive bias of MLPs. However, they usually require high-resolution grids and a large number of collocation points to achieve high accuracy while avoiding overfitting. In addition, the fixed positions of the mesh parameters restrict their flexibility, making accurate approximation of complex PDEs challenging. To overcome these limitations, we propose Physics-Informed Gaussians (PIGs), which combine feature embeddings using Gaussian functions with a lightweight neural network. Our approach uses trainable parameters for the mean and variance of each Gaussian, allowing for dynamic adjustment of their positions and shapes during training. This adaptability enables our model to optimally approximate PDE solutions, unlike models with fixed parameter positions. Furthermore, the proposed approach maintains the same optimization framework used in PINNs, allowing us to benefit from their excellent properties. Experimental results show the competitive performance of our model across various PDEs, demonstrating its potential as a robust tool for solving complex PDEs. Our project page is available at https://namgyukang.github.io/Physics-Informed-Gaussians/

Miscellaneous Aspects of Machine Learning · Sequential, Network, and Time Series Modeling

Wei Chen, Yuxuan Liang

The widespread deployment of sensing devices leads to a surge in data for spatio-temporal forecasting applications such as traffic flow, air quality, and wind energy. Although spatio-temporal graph neural networks (STGNNs) have achieved success in modeling various static spatio-temporal forecasting scenarios, real-world spatio-temporal data are typically received in a streaming manner, and the network continuously expands with the installation of new sensors. Thus, spatio-temporal forecasting in streaming scenarios faces dual challenges: the inefficiency of retraining models over newly-arrived data and the detrimental effects of catastrophic forgetting over long-term history. To address these challenges, we propose a novel prompt tuning-based continuous forecasting method, **_EAC_**, following two fundamental tuning principles guided by empirical and theoretical analysis: _**e**xpand **a**nd **c**ompress_, which effectively resolve the aforementioned problems with lightweight tuning parameters. Specifically, we integrate the base STGNN with a continuous prompt pool, utilizing stored prompts (\ie, few learnable parameters) in memory, and jointly optimize them with the base STGNN. This method ensures that the model sequentially learns from the spatio-temporal data stream to accomplish tasks for corresponding periods. Extensive experimental results on multiple real-world datasets demonstrate the multi-faceted superiority of **_EAC_** over the state-of-the-art baselines, including effectiveness, efficiency, universality, etc.

Miscellaneous Aspects of Machine Learning · Causality

Yuxin Wang, Maresa Schröder, Dennis Frauen, Jonas Schweisthal, Konstantin Hess, Stefan Feuerriegel

Constructing confidence intervals (CIs) for the average treatment effect (ATE) from patient records is crucial to assess the effectiveness and safety of drugs. However, patient records typically come from different hospitals, thus raising the question of how multiple observational/experimental datasets can be effectively combined for this purpose. In our paper, we propose a new method that estimates the ATE from multiple observational/experimental datasets and provides valid CIs. Our method makes little assumptions about the observational datasets and is thus widely applicable in medical practice. The key idea of our method is that we leverage prediction-powered inferences and thereby essentially `shrink' the CIs so that we offer more precise uncertainty quantification as compared to na{\"i}ve approaches. We further prove the unbiasedness of our method and the validity of our CIs. We confirm our theoretical results through various numerical experiments.

Miscellaneous Aspects of Machine Learning · Causality

Yingyu Lin, Yuxing Huang, Wenqin Liu, Haoran Deng, Ignavier Ng, Kun Zhang, Mingming Gong, Yian Ma, Biwei Huang

Real-world data often violates the equal-variance assumption (homoscedasticity), making it essential to account for heteroscedastic noise in causal discovery. In this work, we explore heteroscedastic symmetric noise models (HSNMs), where the effect $Y$ is modeled as $Y = f(X) + \sigma(X)N$, with $X$ as the cause and $N$ as independent noise following a symmetric distribution. We introduce a novel criterion for identifying HSNMs based on the skewness of the score (i.e., the gradient of the log density) of the data distribution. This criterion establishes a computationally tractable measurement that is zero in the causal direction but nonzero in the anticausal direction, enabling the causal direction discovery. We extend this skewness-based criterion to the multivariate setting and propose \texttt{SkewScore}, an algorithm that handles heteroscedastic noise without requiring the extraction of exogenous noise. We also conduct a case study on the robustness of \texttt{SkewScore} in a bivariate model with a latent confounder, providing theoretical insights into its performance. Empirical studies further validate the effectiveness of the proposed method.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Anna Vettoruzzo, Lorenzo Braccaioli, Joaquin Vanschoren, Marlena Nowaczyk

Unsupervised meta-learning aims to learn feature representations from unsupervised datasets that can transfer to downstream tasks with limited labeled data.In this paper, we propose a novel approach to unsupervised meta-learning that leverages the generalization abilities of in-context learning observed in transformer architectures. Our method reframes meta-learning as a sequence modeling problem, enabling the transformer encoder to learn task context from support images and utilize it to predict query images. At the core of our approach lies the creation of diverse tasks generated using a combination of data augmentations and a mixing strategy that challenges the model during training while fostering generalization to unseen tasks at test time. Experimental results on benchmark datasets showcase the superiority of our approach over existing unsupervised meta-learning baselines, establishing it as the new state-of-the-art. Remarkably, our method achieves competitive results with supervised and self-supervised approaches, underscoring its efficacy in leveraging generalization over memorization.

Miscellaneous Aspects of Machine Learning · Representation Learning

Tvrtko Tadić, Cassiano O Becker, Jennifer Neville

Random Projections have been widely used to generate embeddings for various graph learning tasks due to their computational efficiency. The majority of applications have been justified through the Johnson-Lindenstrauss Lemma. In this paper, we take a step further and investigate how well dot product and cosine similarity are preserved by random projections when these are applied over the rows of the graph matrix. Our analysis provides new asymptotic and finite-sample results, identifies pathological cases, and tests them with numerical experiments. We specialize our fundamental results to a ranking application by computing the probability of random projections flipping the node ordering induced by their embeddings. We find that, depending on the degree distribution, the method produces especially unreliable embeddings for the dot product, regardless of whether the adjacency or the normalized transition matrix is used. With respect to the statistical noise introduced by random projections, we show that cosine similarity produces remarkably more precise approximations.

Miscellaneous Aspects of Machine Learning · Everything Else

MingYu Lu, Chris Lin, Chanwoo Kim, Su-In Lee

As diffusion models are deployed in real-world settings and their performance driven by training data, appraising the contribution of data contributors is crucial to creating incentives for sharing quality data and to implementing policies for data compensation. Depending on the use case, model performance corresponds to various global properties of the distribution learned by a diffusion model (e.g., overall aesthetic quality). Hence, here we address the problem of attributing global properties of diffusion models to data contributors. The Shapley value provides a principled approach to valuation by uniquely satisfying game-theoretic axioms of fairness. However, estimating Shapley values for diffusion models is computationally impractical because it requires retraining and rerunning inference on many subsets of data contributors. We introduce a method to efficiently retrain and rerun inference for Shapley value estimation, by leveraging model pruning and fine-tuning. We evaluate the utility of our method with three use cases: (i) image quality for a DDPM trained on a CIFAR dataset, (ii) demographic diversity for an LDM trained on CelebA-HQ, and (iii) aesthetic quality for a Stable Diffusion model LoRA-finetuned on Post-Impressionist artworks. Our results empirically demonstrate that our framework can identify important data contributors across global properties, outperforming existing attribution methods for diffusion models.

Miscellaneous Aspects of Machine Learning · Representation Learning

Mohammad Omama, Po-han Li, Sandeep Chinchali

Image retrieval is crucial in robotics and computer vision, with downstream applications in robot place recognition and vision-based product recommendations. Modern retrieval systems face two key challenges: scalability and efficiency.State-of-the-art image retrieval systems train specific neural networks for each dataset, an approach that lacks scalability. Furthermore, since retrieval speed is directly proportional to embedding size, existing systems that use large embeddings lack efficiency. To tackle scalability, recent works propose using off-the-shelf foundation models. However, these models, though applicable across datasets, fall short in achieving performance comparable to that of dataset-specific models. Our key observation is that, while foundation models capture necessary subtleties for effective retrieval, the underlying distribution of their embedding space can negatively impact cosine similarity searches. We introduce Autoencoders with Strong Variance Constraints (AE-SVC), which, when used for projection, significantly improves the performance of foundation models. We provide an in-depth theoretical analysis of AE-SVC. Addressing efficiency, we introduce Single-Shot Similarity Space Distillation ((SS)2D), a novel approach to learn embeddings with adaptive sizes that offers a better trade-off between size and performance. We conducted extensive experiments on four retrieval datasets, including Stan-ford Online Products (SoP) and Pittsburgh30k, using four different off-the-shelf foundation models, including DinoV2 and CLIP. AE-SVC demonstrates up to a 16% improvement in retrieval performance, while (SS)2D shows a further 10% improvement for smaller embedding sizes.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Nazia Tasnim, Bryan Plummer

Incremental learning aims to adapt to new sets of categories over time with minimal computational overhead. Prior work often addresses this task by training efficient task-specific adaptors that modify frozen layer weights or features to capture relevant information without affecting predictions on any previously learned categories. While these adaptors are generally more efficient than finetuning the entire network, they still can require tens to hundreds of thousands task-specific trainable parameters even for relatively small networks. This makes it challenging to operate in resource-constrained environments with high communication costs, such as edge devices or mobile phones. Thus, we propose Reparameterized, Compact weight Adaptation for Sequential Tasks (RECAST), a novel method that dramatically reduces the number of task-specific trainable parameters to fewer than 50 – several orders of magnitude less than competing methods like LoRA. RECAST accomplishes this efficiency by learning to decompose layer weights into a soft parameter-sharing framework consisting of a set of shared weight templates and very few module-specific scaling factors or coefficients. This soft parameter-sharing framework allows for effective task-wise reparameterization by tuning only these coefficients while keeping templates frozen. A key innovation of RECAST is the novel weight reconstruction pipeline called Neural Mimicry, which eliminates the need for pretraining from scratch. This allows for high-fidelity emulation of existing pretrained weights within our framework and provides quick adaptability to any model scale and architecture. Extensive experiments across six diverse datasets demonstrate RECAST outperforms the state-of-the-art by up to ∼ 1.5% and improves baselines by > 3% across various scales, architectures, and parameter spaces. Moreover, we show that RECAST’s architecture-agnostic nature allows for seamless integration with existing methods, further boosting performance.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Yeoreum Lee, Jinwook Jung, Sungyong Baik

Large-scale deep learning models with a pretraining-finetuning paradigm have led to a surge of numerous task-specific models fine-tuned from a common pre-trained model.Recently, several research efforts have been made on merging these large models into a single multi-task model, particularly with simple arithmetic on parameters.Such merging methodology faces a central challenge: interference between model parameters fine-tuned on different tasks.Few recent works have focused on designing a new fine-tuning scheme that can lead to small parameter interference, however at the cost of the performance of each task-specific fine-tuned model and thereby limiting that of a merged model.To improve the performance of a merged model, we note that a fine-tuning scheme should aim for (1) smaller parameter interference and (2) better performance of each fine-tuned model on the corresponding task.In this work, we aim to design a new fine-tuning objective function to work towards these two goals.In the course of this process, we find such objective function to be strikingly similar to sharpness-aware minimization (SAM) objective function, which aims to achieve generalization by finding flat minima.Drawing upon our observation, we propose to fine-tune pre-trained models via sharpness-aware minimization.The experimental and theoretical results showcase the effectiveness and orthogonality of our proposed approach, improving performance upon various merging and fine-tuning methods.Our code is available at https://github.com/baiklab/SAFT-Merge.

Miscellaneous Aspects of Machine Learning · Representation Learning

Chenyu Wang, Sharut Gupta, Xinyi Zhang, Sana Tonekaboni, Stefanie Jegelka, Tommi Jaakkola, Caroline Uhler

Multimodal representation learning seeks to relate and decompose information inherent in multiple modalities. By disentangling modality-specific information from information that is shared across modalities, we can improve interpretability and robustness and enable downstream tasks such as the generation of counterfactual outcomes. Separating the two types of information is challenging since they are often deeply entangled in many real-world applications. We propose $\textbf{Disentangled}$ $\textbf{S}$elf-$\textbf{S}$upervised $\textbf{L}$earning (DisentangledSSL), a novel self-supervised approach for learning disentangled representations. We present a comprehensive analysis of the optimality of each disentangled representation, particularly focusing on the scenario not covered in prior work where the so-called $\textit{Minimum Necessary Information}$ (MNI) point is not attainable. We demonstrate that \algo successfully learns shared and modality-specific features on multiple synthetic and real-world datasets and consistently outperforms baselines on various downstream tasks, including prediction tasks for vision-language data, as well as molecule-phenotype retrieval tasks for biological data.

Miscellaneous Aspects of Machine Learning · Causality

Jong-Hoon Ahn, Akshay Vashist

We address the individualized treatment effect (ITE) estimation problem, focusing on continuous, multidimensional, and time-dependent treatments for precision medicine. The central challenge lies in modeling these complex treatment scenarios while capturing dynamic patient responses and minimizing reliance on control data. We propose the Gaussian Mixture Counterfactual Generator (GMCG), a generative model that transforms the Gaussian mixture model—traditionally a tool for clustering and density estimation—into a new tool explicitly geared toward causal inference. This approach generates robust counterfactuals by effectively handling continuous and multidimensional treatment spaces. We evaluate GMCG on synthetic crossover trial data and simulated datasets, demonstrating its superior performance over existing methods, particularly in scenarios with limited control data. GMCG derives its effectiveness from modeling the joint distribution of covariates, treatments, and outcomes using a latent state vector while employing a conditional distribution of the state vector to suppress confounding and isolate treatment-outcome relationships.

Miscellaneous Aspects of Machine Learning · Sequential, Network, and Time Series Modeling

Yunju Cho, Jay-Yoon Lee

Long-term time series forecasting poses significant challenges due to the complex dynamics and temporal variations, particularly when dealing with unseen patterns and data scarcity. Traditional supervised learning approaches, which rely on cleaned and labeled data, struggle to capture these unseen characteristics, limiting their effectiveness in real-world applications. In this study, we propose a semi-supervised approach that leverages multi-view setting on augmented data without requiring explicit future values as labels to address these limitations. By introducing a consensus promotion framework, our method enhances agreement among multiple single-view models on unseen augmented data. This approach not only improves forecasting accuracy but also mitigates error accumulation in long-horizon predictions. Furthermore, we explore the impact of autoregressive and non-autoregressive decoding schemes on error propagation, demonstrating the robustness of our model in extending prediction horizons. Experimental results show that our proposed method not only surpasses traditional supervised models in accuracy but also exhibits greater robustness when extending the prediction horizon.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Kira Michaela Düsterwald, Samo Hromadka, Makoto Yamada

The performance of unsupervised methods such as clustering depends on the choice of distance metric between features, or ground metric. Commonly, ground metrics are decided with heuristics or learned via supervised algorithms. However, since many interesting datasets are unlabelled, unsupervised ground metric learning approaches have been introduced. One promising option employs Wasserstein singular vectors (WSVs), which emerge when computing optimal transport distances between features and samples simultaneously. WSVs are effective, but can be prohibitively computationally expensive in some applications: $\mathcal{O}(n^2m^2(n \log(n) + m \log(m))$ for $n$ samples and $m$ features. In this work, we propose to augment the WSV method by embedding samples and features on trees, on which we compute the tree-Wasserstein distance (TWD). We demonstrate theoretically and empirically that the algorithm converges to a better approximation of the standard WSV approach than the best known alternatives, and does so with $\mathcal{O}(n^3+m^3+mn)$ complexity. In addition, we prove that the initial tree structure can be chosen flexibly, since tree geometry does not constrain the richness of the approximation up to the number of edge weights. This proof suggests a fast and recursive algorithm for computing the tree parameter basis set, which we find crucial to realising the efficiency gains at scale. Finally, we employ the tree-WSV algorithm to several single-cell RNA sequencing genomics datasets, demonstrating its scalability and utility for unsupervised cell-type clustering problems. These results poise unsupervised ground metric learning with TWD as a low-rank approximation of WSV with the potential for widespread application.

Deep Learning · Robustness

Jacek Golebiowski, Cheng Wang

Model miscalibration has been frequently identified in modern deep neural networks. Recent work aims to improve model calibration directly through a differentiable calibration proxy. However, the calibration produced is often biased due to the binning mechanism. In this work, we propose to learn better-calibrated models via meta-regularization, which has two components: (1) gamma network (gamma-net), a meta learner that outputs sample-wise gamma value (continuous variable) for Focal loss for regularizing the backbone network; (2) smooth expected calibration error (SECE), a Gaussian-kernel based, unbiased, and differentiable surrogate to ECE that enables the smooth optimization of gamma-net. We evaluate the effectiveness of the proposed approach in regularizing neural networks towards improved and unbiased calibration on three computer vision datasets. We empirically demonstrate that: (a) learning sample-wise $\gamma$ as continuous variables can effectively improve calibration; (b) SECE smoothly optimizes gamma-net towards unbiased and robust calibration with respect to the binning schemes; and (c) the combination of gamma-net and SECE achieves the best calibration performance across various calibration metrics while retaining very competitive predictive performance as compared to multiple recently proposed methods.